9C06

UIC-1 A4S/B5(4-Cl)F soaked in equimolar ortho-, meta-, and para-xylene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.688802
Spacegroup name	P 1 21 1
Unit cell lengths	13.553, 13.461, 30.458
Unit cell angles	90.00, 95.00, 90.00

Refinement procedure

Resolution	10.070 - 0.850
R-factor	0.1375
Rwork	0.138
R-free	0.13750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.613
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.070	0.880
High resolution limit [Å]	0.850	0.850
Number of reflections	9835	961
<I/σ(I)>	35.73
Completeness [%]	99.3
Redundancy	6.4
CC(1/2)	0.999	0.991

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SLOW COOLING		298	acetonitrile, water